Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539761 | 2lst RC | 18443 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lst
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 6.1
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 80.032
_Stereo_assign_list.Total_e_high_states 398.634
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 LEU QB 113 no 35.0 95.7 0.016 0.017 0.001 6 0 no 0.067 0 0
1 4 ARG QG 82 yes 100.0 17.4 2.063 11.852 9.789 8 2 no 0.000 0 0
1 5 TRP QB 38 no 90.0 98.9 0.442 0.446 0.005 13 6 no 0.134 0 0
1 6 TYR QB 17 no 65.0 100.0 0.297 0.297 0.000 18 7 no 0.021 0 0
1 6 TYR QD 25 yes 100.0 100.0 25.098 25.099 0.001 15 7 no 0.079 0 0
1 6 TYR QE 102 yes 100.0 100.0 12.285 12.285 0.000 7 3 no 0.007 0 0
1 7 PRO QB 90 no 15.0 67.0 0.000 0.000 0.000 8 6 no 0.014 0 0
1 7 PRO QD 39 no 25.0 86.8 0.005 0.006 0.001 13 9 no 0.080 0 0
1 7 PRO QG 98 no 100.0 99.5 0.971 0.976 0.005 7 2 no 0.101 0 0
1 8 TYR QB 23 no 100.0 84.5 0.006 0.007 0.001 16 11 no 0.121 0 0
1 8 TYR QD 19 no 100.0 100.0 30.550 30.556 0.006 18 10 no 0.121 0 0
1 8 TYR QE 49 no 100.0 100.0 13.771 13.771 0.000 11 4 no 0.000 0 0
1 9 PRO QB 135 no 5.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 9 PRO QD 14 no 100.0 99.9 4.725 4.731 0.006 20 14 no 0.101 0 0
1 9 PRO QG 119 no 100.0 99.9 0.000 0.000 0.000 6 3 no 0.061 0 0
1 10 GLU QG 134 no 50.0 95.3 0.367 0.385 0.018 4 2 no 0.346 0 0
1 12 LEU QB 26 no 100.0 100.0 0.439 0.440 0.000 14 0 no 0.036 0 0
1 14 LEU QB 21 no 100.0 95.5 1.078 1.129 0.050 17 5 no 0.157 0 0
1 16 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0
1 16 GLN QE 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 HIS QB 81 no 100.0 99.9 0.063 0.063 0.000 8 2 no 0.026 0 0
1 20 ARG QB 30 no 95.0 96.5 0.082 0.085 0.003 14 6 no 0.157 0 0
1 20 ARG QD 89 no 65.0 88.1 0.025 0.029 0.003 8 6 no 0.157 0 0
1 20 ARG QG 117 no 90.0 35.3 0.017 0.049 0.032 6 2 no 0.317 0 0
1 21 MET QB 71 no 40.0 29.7 0.082 0.277 0.194 9 3 no 0.086 0 0
1 21 MET QG 67 no 20.0 95.0 0.001 0.001 0.000 9 2 no 0.037 0 0
1 22 VAL QG 7 no 100.0 99.9 0.603 0.603 0.000 32 4 no 0.053 0 0
1 23 MET QB 142 yes 95.0 61.7 0.194 0.314 0.120 3 1 no 0.014 0 0
1 24 VAL QG 9 yes 90.0 100.0 1.754 1.754 0.000 30 12 no 0.053 0 0
1 25 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 25 TYR QD 86 no 100.0 100.0 1.247 1.247 0.000 8 4 no 0.000 0 0
1 25 TYR QE 106 no 100.0 100.0 16.224 16.228 0.004 7 4 no 0.584 0 1
1 26 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 26 PHE QD 18 no 50.0 11.0 0.624 5.692 5.067 18 10 yes 2.413 26 46
1 26 PHE QE 32 no 50.0 7.6 1.015 13.379 12.364 14 8 yes 3.385 58 71
1 27 HIS QB 116 no 60.0 99.7 0.013 0.013 0.000 6 2 no 0.027 0 0
1 28 SER QB 31 no 65.0 96.1 0.582 0.605 0.024 14 8 no 0.567 0 1
1 29 GLU QG 75 no 95.0 90.5 0.153 0.169 0.016 8 0 no 0.231 0 0
1 30 HIS QB 130 no 55.0 92.4 0.100 0.108 0.008 4 0 no 0.213 0 0
1 31 CYS QB 52 no 55.0 96.6 0.796 0.824 0.028 11 7 no 0.353 0 0
1 32 PRO QB 152 no 10.0 100.0 0.008 0.008 0.000 2 1 no 0.000 0 0
1 32 PRO QD 70 no 85.0 58.0 0.002 0.004 0.002 9 3 no 0.130 0 0
1 33 TYR QB 115 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 33 TYR QD 143 no 85.0 94.0 3.256 3.464 0.208 3 2 yes 1.421 1 1
1 34 CYS QB 80 no 100.0 99.7 2.446 2.452 0.007 8 2 no 0.170 0 0
1 35 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLN QG 40 no 70.0 98.0 0.285 0.291 0.006 12 4 no 0.169 0 0
1 36 GLN QB 97 no 40.0 4.9 0.081 1.651 1.570 7 2 no 0.046 0 0
1 36 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 36 GLN QG 63 no 20.0 11.2 0.013 0.114 0.101 10 5 no 0.225 0 0
1 37 MET QB 66 no 40.0 95.6 0.066 0.069 0.003 9 0 no 0.136 0 0
1 38 ASN QB 48 no 5.0 95.8 0.014 0.015 0.001 11 4 no 0.089 0 0
1 38 ASN QD 105 no 70.0 99.8 1.160 1.162 0.002 7 4 no 0.102 0 0
1 40 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 PHE QD 51 yes 90.0 91.9 32.476 35.349 2.872 11 6 yes 3.978 7 9
1 40 PHE QE 139 yes 90.0 89.8 6.064 6.755 0.691 3 0 yes 3.018 2 2
1 41 VAL QG 12 no 100.0 99.9 5.785 5.790 0.004 23 6 no 0.280 0 0
1 42 LEU QB 45 no 100.0 88.6 0.003 0.003 0.000 11 0 no 0.142 0 0
1 43 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASP QB 69 no 95.0 95.9 0.004 0.004 0.000 9 3 no 0.059 0 0
1 45 PRO QB 126 no 90.0 99.7 0.076 0.077 0.000 5 3 no 0.033 0 0
1 45 PRO QD 101 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.033 0 0
1 45 PRO QG 121 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 GLY QA 72 no 80.0 98.5 0.936 0.951 0.014 9 4 no 0.097 0 0
1 47 VAL QG 4 no 85.0 35.3 0.500 1.417 0.917 36 12 yes 2.623 5 9
1 48 SER QB 149 no 60.0 99.6 0.419 0.421 0.002 2 0 no 0.159 0 0
1 49 ARG QB 100 no 65.0 90.1 0.021 0.023 0.002 7 3 no 0.097 0 0
1 49 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 54 no 100.0 11.3 0.001 0.007 0.006 10 0 no 0.123 0 0
1 51 LEU QB 20 no 90.0 99.9 0.324 0.325 0.000 17 1 no 0.034 0 0
1 52 GLU QB 160 no 75.0 100.0 0.297 0.297 0.000 1 0 no 0.011 0 0
1 52 GLU QG 44 no 25.0 96.8 0.228 0.235 0.008 11 0 no 0.167 0 0
1 54 ARG QB 120 no 100.0 99.8 0.704 0.706 0.001 6 4 no 0.080 0 0
1 54 ARG QD 62 no 95.0 97.5 0.229 0.235 0.006 10 4 no 0.224 0 0
1 54 ARG QG 99 no 95.0 18.7 0.057 0.303 0.246 7 3 no 0.162 0 0
1 55 PHE QB 47 no 100.0 98.3 0.307 0.312 0.005 11 4 no 0.121 0 0
1 55 PHE QD 16 no 95.0 95.2 32.860 34.512 1.652 18 7 yes 2.390 10 11
1 55 PHE QE 60 no 95.0 94.4 8.493 9.000 0.507 10 3 yes 2.045 3 3
1 56 VAL QG 6 no 100.0 90.4 26.840 29.706 2.866 33 11 no 0.071 0 0
1 57 VAL QG 5 no 100.0 99.5 1.733 1.742 0.009 34 9 no 0.248 0 0
1 59 SER QB 65 no 85.0 99.7 1.809 1.813 0.005 10 6 no 0.134 0 0
1 60 VAL QG 1 no 100.0 97.4 4.025 4.132 0.107 42 19 no 0.834 0 2
1 61 SER QB 53 no 50.0 91.8 0.212 0.230 0.019 10 0 no 0.217 0 0
1 62 VAL QG 2 no 100.0 82.8 9.306 11.245 1.938 41 18 yes 2.563 11 19
1 63 ASP QB 77 no 95.0 82.3 0.008 0.010 0.002 8 1 no 0.212 0 0
1 65 PRO QB 151 no 15.0 100.0 0.013 0.013 0.000 2 1 no 0.000 0 0
1 65 PRO QD 159 no 5.0 89.3 0.044 0.049 0.005 1 0 no 0.109 0 0
1 65 PRO QG 112 no 100.0 100.0 0.040 0.040 0.000 6 0 no 0.286 0 0
1 66 GLU QB 141 no 40.0 100.0 0.017 0.017 0.000 3 1 no 0.000 0 0
1 66 GLU QG 128 no 40.0 88.9 0.019 0.021 0.002 4 0 no 0.105 0 0
1 67 GLY QA 15 no 40.0 100.0 0.068 0.068 0.000 19 10 no 0.017 0 0
1 68 GLN QB 94 no 95.0 59.9 0.028 0.046 0.019 7 0 no 0.329 0 0
1 68 GLN QE 104 no 65.0 99.5 0.097 0.097 0.000 7 4 no 0.054 0 0
1 68 GLN QG 29 no 15.0 83.3 0.078 0.094 0.016 14 6 no 0.363 0 0
1 69 GLU QG 93 no 75.0 94.9 0.411 0.433 0.022 7 0 no 0.244 0 0
1 70 LEU QB 13 no 70.0 11.8 1.319 11.228 9.908 21 13 yes 4.015 31 34
1 72 ARG QG 111 no 65.0 82.7 0.108 0.131 0.023 6 0 no 0.221 0 0
1 73 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 73 ARG QD 41 no 35.0 96.0 0.046 0.048 0.002 12 5 no 0.181 0 0
1 73 ARG QG 92 no 15.0 74.0 0.009 0.013 0.003 7 0 no 0.104 0 0
1 74 TYR QB 42 no 70.0 71.9 0.013 0.018 0.005 12 6 no 0.131 0 0
1 74 TYR QD 50 no 65.0 48.7 2.872 5.902 3.030 11 5 yes 2.016 4 16
1 74 TYR QE 79 no 65.0 40.4 3.942 9.762 5.821 8 2 yes 3.079 33 45
1 75 ARG QB 133 no 70.0 100.0 0.005 0.005 0.000 4 1 no 0.000 0 0
1 76 VAL QG 8 no 100.0 98.3 3.237 3.294 0.057 31 14 no 0.588 0 1
1 78 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QB 127 yes 80.0 76.1 0.684 0.898 0.214 5 4 no 0.584 0 1
1 80 PRO QD 164 no 40.0 100.0 0.308 0.308 0.000 1 1 no 0.037 0 0
1 80 PRO QG 163 no 100.0 99.8 1.167 1.170 0.003 1 1 no 0.095 0 0
1 82 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 PHE QD 59 no 60.0 20.9 0.887 4.235 3.348 10 3 yes 1.346 14 32
1 82 PHE QE 125 no 60.0 23.9 1.211 5.061 3.850 5 2 yes 2.520 15 23
1 83 VAL QG 10 no 100.0 82.2 6.230 7.578 1.348 30 15 yes 1.651 11 18
1 84 PHE QB 24 no 100.0 98.7 0.001 0.001 0.000 15 7 no 0.092 0 0
1 84 PHE QD 36 no 45.0 18.7 0.478 2.550 2.072 13 5 yes 1.864 12 34
1 84 PHE QE 83 no 45.0 63.1 0.683 1.082 0.399 8 3 no 0.985 0 9
1 85 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 86 VAL QG 22 no 100.0 97.8 1.187 1.213 0.026 17 8 no 0.366 0 0
1 87 PRO QB 132 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.021 0 0
1 87 PRO QD 57 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.034 0 0
1 87 PRO QG 76 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.032 0 0
1 88 LYS QB 78 no 75.0 99.0 1.843 1.861 0.018 8 2 no 0.366 0 0
1 88 LYS QD 158 no 30.0 87.9 0.067 0.076 0.009 1 0 no 0.429 0 0
1 88 LYS QG 110 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 90 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 TRP QB 43 no 100.0 100.0 0.008 0.008 0.000 11 0 no 0.134 0 0
1 93 GLU QB 131 no 30.0 100.0 0.015 0.015 0.000 4 1 no 0.000 0 0
1 93 GLU QG 58 no 15.0 78.6 0.096 0.122 0.026 10 3 no 0.229 0 0
1 94 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 GLU QG 28 no 10.0 87.8 0.030 0.034 0.004 14 3 no 0.192 0 0
1 95 VAL QG 3 no 85.0 86.6 2.030 2.344 0.314 38 12 yes 1.352 3 5
1 96 GLY QA 64 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.038 0 0
1 97 ARG QB 122 no 65.0 92.4 0.044 0.048 0.004 5 1 no 0.125 0 0
1 97 ARG QD 162 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 97 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 68 yes 95.0 81.2 4.143 5.105 0.962 9 3 yes 1.175 2 6
1 99 PHE QB 124 no 100.0 100.0 0.003 0.003 0.000 5 2 no 0.000 0 0
1 99 PHE QD 84 no 100.0 82.2 17.079 20.769 3.690 8 4 yes 2.758 12 12
1 99 PHE QE 156 no 70.0 100.0 1.396 1.397 0.000 1 0 no 0.031 0 0
1 100 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 SER QB 95 no 60.0 76.3 0.670 0.878 0.208 7 1 yes 1.952 1 1
1 102 ARG QB 96 no 55.0 98.3 0.515 0.524 0.009 7 2 no 0.174 0 0
1 103 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 103 PRO QD 88 no 5.0 99.8 0.017 0.017 0.000 8 5 no 0.024 0 0
1 104 ARG QB 73 no 95.0 99.3 0.522 0.526 0.004 9 6 no 0.074 0 0
1 104 ARG QD 74 no 100.0 0.0 0.000 0.013 0.013 9 7 no 0.009 0 0
1 107 PHE QD 61 no 80.0 29.4 0.356 1.213 0.857 10 4 yes 2.286 1 5
1 107 PHE QE 35 no 80.0 55.7 1.711 3.075 1.364 13 4 yes 2.275 3 6
1 109 LYS QB 155 no 45.0 100.0 0.376 0.376 0.000 1 0 no 0.018 0 0
1 109 LYS QG 91 no 10.0 91.0 0.002 0.002 0.000 7 0 no 0.058 0 0
1 111 LEU QB 27 yes 95.0 66.9 1.618 2.420 0.802 14 3 yes 2.759 3 4
1 112 ARG QB 140 no 45.0 100.0 0.008 0.008 0.000 3 1 no 0.000 0 0
1 112 ARG QD 161 no 15.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 112 ARG QG 108 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.149 0 0
1 113 GLN QB 137 no 85.0 90.5 0.010 0.011 0.001 3 0 no 0.105 0 0
1 113 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 113 GLN QG 103 no 25.0 85.5 0.098 0.115 0.017 7 4 no 0.372 0 0
1 114 VAL QG 11 no 100.0 99.6 2.893 2.904 0.011 28 13 no 0.469 0 0
1 115 CYS QB 56 no 70.0 97.9 0.135 0.138 0.003 10 1 no 0.116 0 0
1 116 VAL QG 34 no 100.0 100.0 0.001 0.001 0.000 13 3 no 0.064 0 0
1 117 LYS QB 154 no 5.0 77.0 0.009 0.012 0.003 1 0 no 0.167 0 0
1 117 LYS QG 33 no 10.0 83.3 0.028 0.034 0.006 13 0 no 0.202 0 0
1 118 GLY QA 46 no 80.0 99.4 0.924 0.929 0.005 11 4 no 0.174 0 0
1 123 GLU QB 145 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
stop_
save_